3-[5-(5-acetyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide

C27H26FN3O3 — CID 42632732

IUPAC3-[5-(5-acetyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide
SMILESCC(=O)c1ccc(C2CC(c3cc(C(=O)NC(C)C)cc(-c4ccc(C)cc4F)c3)=NO2)nc1
InChIInChI=1S/C27H26FN3O3/c1-15(2)30-27(33)21-11-19(22-7-5-16(3)9-23(22)28)10-20(12-21)25-13-26(34-31-25)24-8-6-18(14-29-24)17(4)32/h5-12,14-15,26H,13H2,1-4H3,(H,30,33)
InChIKeyUDHLKBINCHSCEM-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.40
Rot. Bonds6

About 3-[5-(5-acetyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide

3-[5-(5-acetyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide (PubChem CID 42632732) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 3-[5-(5-acetyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[5-(5-acetyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide
PubChem CID42632732
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name3-[5-(5-acetyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide
SMILESCC(=O)c1ccc(C2CC(c3cc(C(=O)NC(C)C)cc(-c4ccc(C)cc4F)c3)=NO2)nc1
InChIInChI=1S/C27H26FN3O3/c1-15(2)30-27(33)21-11-19(22-7-5-16(3)9-23(22)28)10-20(12-21)25-13-26(34-31-25)24-8-6-18(14-29-24)17(4)32/h5-12,14-15,26H,13H2,1-4H3,(H,30,33)
InChIKeyUDHLKBINCHSCEM-UHFFFAOYSA-N
XLogP5.40
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-acetyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide?
The IUPAC name of 3-[5-(5-acetyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide (CID 42632732) is 3-[5-(5-acetyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[5-(5-acetyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[5-(5-acetyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide is CC(=O)c1ccc(C2CC(c3cc(C(=O)NC(C)C)cc(-c4ccc(C)cc4F)c3)=NO2)nc1.
What is the InChIKey of 3-[5-(5-acetyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide?
The InChIKey is UDHLKBINCHSCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-15(2)30-27(33)21-11-19(22-7-5-16(3)9-23(22)28)10-20(12-21)25-13-26(34-31-25)24-8-6-18(14-29-24)17(4)32/h5-12,14-15,26H,13H2,1-4H3,(H,30,33).
What are the key properties of 3-[5-(5-acetyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide?
3-[5-(5-acetyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide has a molecular weight of 459.52 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-acetyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 42632732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).